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Table 2 The adsorption energy E a and the charge transfer ∆Q from NH3 to graphene with six different geometries

From: Study on adsorption and desorption of ammonia on graphene

Position

Orientation

Distance/Å

E a (NH3)/meV

∆Q

B

U

3.40

31.44

0.02 e

C

U

3.49

45.53

0.02 e

T

U

3.66

38.04

0.02 e

B

D

3.46

39.45

−0.01 e

C

D

3.45

48.87

−0.01 e

T

D

3.45

39.42

−0.01 e

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